3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonyl-[6-[[pyridin-2-ylsulfonyl-[[4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]phenyl]methyl]amino]methyl]-2-pyridinyl]amino]butanoic acid

C33H36F3N5O6S2 — CID 66717667

IUPAC3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonyl-[6-[[pyridin-2-ylsulfonyl-[[4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]phenyl]methyl]amino]methyl]-2-pyridinyl]amino]butanoic acid
SMILESCC(C)(C)OC(=O)N(c1cccc(CN(Cc2ccc(-c3nc(C(F)(F)F)cs3)cc2)S(=O)(=O)c2ccccn2)n1)C(C(=O)O)C(C)(C)C
InChIInChI=1S/C33H36F3N5O6S2/c1-31(2,3)27(29(42)43)41(30(44)47-32(4,5)6)25-11-9-10-23(38-25)19-40(49(45,46)26-12-7-8-17-37-26)18-21-13-15-22(16-14-21)28-39-24(20-48-28)33(34,35)36/h7-17,20,27H,18-19H2,1-6H3,(H,42,43)
InChIKeyGJSSEXSADNIACV-UHFFFAOYSA-N
MW719.81 g/mol
LogP7.25
Rot. Bonds10

About 3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonyl-[6-[[pyridin-2-ylsulfonyl-[[4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]phenyl]methyl]amino]methyl]-2-pyridinyl]amino]butanoic acid

3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonyl-[6-[[pyridin-2-ylsulfonyl-[[4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]phenyl]methyl]amino]methyl]-2-pyridinyl]amino]butanoic acid (PubChem CID 66717667) has the molecular formula C33H36F3N5O6S2 and a molecular weight of 719.81 g/mol. Its IUPAC name is 3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonyl-[6-[[pyridin-2-ylsulfonyl-[[4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]phenyl]methyl]amino]methyl]-2-pyridinyl]amino]butanoic acid.

Molecular Properties

Compound Name3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonyl-[6-[[pyridin-2-ylsulfonyl-[[4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]phenyl]methyl]amino]methyl]-2-pyridinyl]amino]butanoic acid
PubChem CID66717667
Molecular FormulaC33H36F3N5O6S2
Molecular Weight719.81 g/mol
Exact Mass719.21
IUPAC Name3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonyl-[6-[[pyridin-2-ylsulfonyl-[[4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]phenyl]methyl]amino]methyl]-2-pyridinyl]amino]butanoic acid
SMILESCC(C)(C)OC(=O)N(c1cccc(CN(Cc2ccc(-c3nc(C(F)(F)F)cs3)cc2)S(=O)(=O)c2ccccn2)n1)C(C(=O)O)C(C)(C)C
InChIInChI=1S/C33H36F3N5O6S2/c1-31(2,3)27(29(42)43)41(30(44)47-32(4,5)6)25-11-9-10-23(38-25)19-40(49(45,46)26-12-7-8-17-37-26)18-21-13-15-22(16-14-21)28-39-24(20-48-28)33(34,35)36/h7-17,20,27H,18-19H2,1-6H3,(H,42,43)
InChIKeyGJSSEXSADNIACV-UHFFFAOYSA-N
XLogP7.25
TPSA142.89 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500719.81
LogP ≤ 57.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonyl-[6-[[pyridin-2-ylsulfonyl-[[4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]phenyl]methyl]amino]methyl]-2-pyridinyl]amino]butanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonyl-[6-[[pyridin-2-ylsulfonyl-[[4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]phenyl]methyl]amino]methyl]-2-pyridinyl]amino]butanoic acid?
The IUPAC name of 3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonyl-[6-[[pyridin-2-ylsulfonyl-[[4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]phenyl]methyl]amino]methyl]-2-pyridinyl]amino]butanoic acid (CID 66717667) is 3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonyl-[6-[[pyridin-2-ylsulfonyl-[[4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]phenyl]methyl]amino]methyl]-2-pyridinyl]amino]butanoic acid.
What is the SMILES notation for 3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonyl-[6-[[pyridin-2-ylsulfonyl-[[4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]phenyl]methyl]amino]methyl]-2-pyridinyl]amino]butanoic acid?
The canonical SMILES for 3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonyl-[6-[[pyridin-2-ylsulfonyl-[[4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]phenyl]methyl]amino]methyl]-2-pyridinyl]amino]butanoic acid is CC(C)(C)OC(=O)N(c1cccc(CN(Cc2ccc(-c3nc(C(F)(F)F)cs3)cc2)S(=O)(=O)c2ccccn2)n1)C(C(=O)O)C(C)(C)C.
What is the InChIKey of 3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonyl-[6-[[pyridin-2-ylsulfonyl-[[4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]phenyl]methyl]amino]methyl]-2-pyridinyl]amino]butanoic acid?
The InChIKey is GJSSEXSADNIACV-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36F3N5O6S2/c1-31(2,3)27(29(42)43)41(30(44)47-32(4,5)6)25-11-9-10-23(38-25)19-40(49(45,46)26-12-7-8-17-37-26)18-21-13-15-22(16-14-21)28-39-24(20-48-28)33(34,35)36/h7-17,20,27H,18-19H2,1-6H3,(H,42,43).
What are the key properties of 3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonyl-[6-[[pyridin-2-ylsulfonyl-[[4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]phenyl]methyl]amino]methyl]-2-pyridinyl]amino]butanoic acid?
3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonyl-[6-[[pyridin-2-ylsulfonyl-[[4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]phenyl]methyl]amino]methyl]-2-pyridinyl]amino]butanoic acid has a molecular weight of 719.81 g/mol, XLogP of 7.25, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonyl-[6-[[pyridin-2-ylsulfonyl-[[4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]phenyl]methyl]amino]methyl]-2-pyridinyl]amino]butanoic acid is sourced from PubChem (CID 66717667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).